XYG3 Results for Some Selected Applications
In this chapter, some selected applications of the XYG3 functionals are described. In Sect. 4.1 , a set of gas-phase reactions relevant to the Fischer–Tropsch synthesis has been constructed. With this set, we have tested the validity of the widely used PB
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Igor Ying Zhang Xin Xu
A New-Generation Density Functional Towards Chemical Accuracy for Chemistry of Main Group Elements
SpringerBriefs in Molecular Science
For further volumes: http://www.springer.com/series/8898
Igor Ying Zhang Xin Xu •
A New-Generation Density Functional Towards Chemical Accuracy for Chemistry of Main Group Elements
123
Igor Ying Zhang Xin Xu Department of Chemistry Fudan University Shanghai People’s Republic of China
ISSN 2191-5407 ISBN 978-3-642-40420-7 DOI 10.1007/978-3-642-40421-4
ISSN 2191-5415 (electronic) ISBN 978-3-642-40421-4 (eBook)
Springer Heidelberg New York Dordrecht London Library of Congress Control Number: 2013947359 The Author(s) 2014 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. Exempted from this legal reservation are brief excerpts in connection with reviews or scholarly analysis or material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. Duplication of this publication or parts thereof is permitted only under the provisions of the Copyright Law of the Publisher’s location, in its current version, and permission for use must always be obtained from Springer. Permissions for use may be obtained through RightsLink at the Copyright Clearance Center. Violations are liable to prosecution under the respective Copyright Law. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. While the advice and information in this book are believed to be true and accurate at the date of publication, neither the authors nor the editors nor the publisher can accept any legal responsibility for any errors or omissions that may be made. The publisher makes no warranty, express or implied, with respect to the material contained herein. Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com)
Preface
Density functional theory (DFT) has revolutionized the role of theory by providing accurate first principles predictions of critical properties for applications in physics, chemistry, biology, and materials science. Despite dramatic successes, there remain some serious deficiencies in describing, for example, weak interactions (London dispersion) which are so important to the binding of drug molecules to proteins, and reaction barrier heights which are so important to the understanding of chemical reactions. This book covers
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